CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21184_m1 (7294)

Formula C₃₀H₃₁N₆

MW 475.62

InChIKey TYOFQDFFFPHHNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.42

logP 6.9923

PSA 47.97

MR 151.561

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 321.15971

PM7_Total_Energy_ev -5210.97401

PM7_Electronic_Energy_ev -50185.15044

PM7_Dipole_Debye 8.70763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -5.166

PM7_COSMO_Area_square_ang 498.76

PM7_COSMO_Volue_cubic_ang 589.73

PM7_Electron_Affinity_ev 5.166

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 4.557

PM7_Global_Hardness_ev 2.2785

PM7_Global_Softness_ev 0.43888523151195963

PM7_Chemical_Potential_ev -7.4445

PM7_Electronigativity_ev 7.4445

PM7_Back_Donation_Energy_ev -0.569625

PM7_Electrophilicity_ev 12.161637096774193

OPENEYE_Name 8-[(~{E})-[4-(dimethylamino)phenyl]azo]-~{N},~{N}-diethyl-10-phenyl-phenazin-10-ium-2-amine

SMILES c1ccc(cc1)[n+]2c3cc(ccc3nc4c2cc(cc4)N(CC)CC)N=Nc5ccc(cc5)N(C)C

Canonical_SMILES CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)/N=N/c1ccc(cc1)N(C)C)CC

InChI 1/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1

InChI_3D 1S/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1

AuxInfo 1/0/N:25,26,27,28,29,30,1,2,3,9,10,7,8,6,12,13,11,4,5,14,15,18,19,23,22,24,16,17,20,21,31,32,33,35,36,34/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:36+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;s2;d3;d5;d7;s8;;;s4;s5;s7d8;s6d14;s14d16;s15s17;d9s10;s12d13;s11d15;;;;;s25;s26;s16d17;s18;s19w32;s20d21s22;s23s27s28;s24s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:2.5912,5.2727,0;3.46,4.7775,0;1.725,4.7729,0;.8679,-.4978,0;4.3422,-.5013,0;;-3.4627,.9931,0;-2.5995,2.4981,0;3.4627,3.7723,0;1.7277,3.7677,0;5.2158,.0003,0;-4.3346,1.4931,0;-3.4715,2.9982,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;-2.5995,1.4981,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5965,3.2623,0;-4.3435,2.4982,0;5.2154,1.0084,0;6.083,3.5078,0;7.8132,.5067,0;-6.0755,2.4932,0;-5.2138,3.9957,0;6.0824,2.5078,0;6.9474,1.0073,0;2.6038,-.4989,0;-1.732,1.0006,0;-.8675,1.5031,0;2.6012,1.5123,0;-5.2109,2.9957,0;6.0817,1.5078,0;2.5898,5.7727,0;3.892,5.0293,0;1.2917,5.0223,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;-3.4605,.4931,0;-2.1669,2.7487,0;3.8971,3.5247,0;1.2946,3.5178,0;5.6486,-.2501,0;-4.7662,1.2406,0;-3.4715,3.4982,0;.8679,2.0134,0;4.3406,2.0149,0;5.583,3.5082,0;6.583,3.5075,0;6.0833,4.0078,0;8.0634,.9396,0;7.5629,.0739,0;8.246,.2565,0;-5.8243,2.0609,0;-6.3268,2.9255,0;-6.5078,2.242,0;-5.7138,3.9943,0;-4.7138,3.9972,0;-5.2153,4.4957,0;6.5824,2.5075,0;5.5824,2.5082,0;7.1977,1.4401,0;6.6972,.5744,0;

Duplicates ChEBI21184_m1;ChEBI51070

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.sdf

Formula	C₃₀H₃₁N₆
MW	475.62
InChIKey	TYOFQDFFFPHHNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.42
logP	6.9923
PSA	47.97
MR	151.561
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	321.15971
PM7_Total_Energy_ev	-5210.97401
PM7_Electronic_Energy_ev	-50185.15044
PM7_Dipole_Debye	8.70763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-5.166
PM7_COSMO_Area_square_ang	498.76
PM7_COSMO_Volue_cubic_ang	589.73
PM7_Electron_Affinity_ev	5.166
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	4.557
PM7_Global_Hardness_ev	2.2785
PM7_Global_Softness_ev	0.43888523151195963
PM7_Chemical_Potential_ev	-7.4445
PM7_Electronigativity_ev	7.4445
PM7_Back_Donation_Energy_ev	-0.569625
PM7_Electrophilicity_ev	12.161637096774193
OPENEYE_Name	8-[(~{E})-[4-(dimethylamino)phenyl]azo]-~{N},~{N}-diethyl-10-phenyl-phenazin-10-ium-2-amine
SMILES	c1ccc(cc1)[n+]2c3cc(ccc3nc4c2cc(cc4)N(CC)CC)N=Nc5ccc(cc5)N(C)C
Canonical_SMILES	CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)/N=N/c1ccc(cc1)N(C)C)CC
InChI	1/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1
InChI_3D	1S/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1
AuxInfo	1/0/N:25,26,27,28,29,30,1,2,3,9,10,7,8,6,12,13,11,4,5,14,15,18,19,23,22,24,16,17,20,21,31,32,33,35,36,34/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:36+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;s2;d3;d5;d7;s8;;;s4;s5;s7d8;s6d14;s14d16;s15s17;d9s10;s12d13;s11d15;;;;;s25;s26;s16d17;s18;s19w32;s20d21s22;s23s27s28;s24s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:2.5912,5.2727,0;3.46,4.7775,0;1.725,4.7729,0;.8679,-.4978,0;4.3422,-.5013,0;;-3.4627,.9931,0;-2.5995,2.4981,0;3.4627,3.7723,0;1.7277,3.7677,0;5.2158,.0003,0;-4.3346,1.4931,0;-3.4715,2.9982,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;-2.5995,1.4981,0;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5965,3.2623,0;-4.3435,2.4982,0;5.2154,1.0084,0;6.083,3.5078,0;7.8132,.5067,0;-6.0755,2.4932,0;-5.2138,3.9957,0;6.0824,2.5078,0;6.9474,1.0073,0;2.6038,-.4989,0;-1.732,1.0006,0;-.8675,1.5031,0;2.6012,1.5123,0;-5.2109,2.9957,0;6.0817,1.5078,0;2.5898,5.7727,0;3.892,5.0293,0;1.2917,5.0223,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;-3.4605,.4931,0;-2.1669,2.7487,0;3.8971,3.5247,0;1.2946,3.5178,0;5.6486,-.2501,0;-4.7662,1.2406,0;-3.4715,3.4982,0;.8679,2.0134,0;4.3406,2.0149,0;5.583,3.5082,0;6.583,3.5075,0;6.0833,4.0078,0;8.0634,.9396,0;7.5629,.0739,0;8.246,.2565,0;-5.8243,2.0609,0;-6.3268,2.9255,0;-6.5078,2.242,0;-5.7138,3.9943,0;-4.7138,3.9972,0;-5.2153,4.4957,0;6.5824,2.5075,0;5.5824,2.5082,0;7.1977,1.4401,0;6.6972,.5744,0;
Duplicates	ChEBI21184_m1;ChEBI51070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21184_m1.sdf